GENERAL INFO

Title: 000013869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.611295628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9747 -1.0942 -0.0043 9.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3872 -73.9783 -73.8599 -0.8870 0.0031 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -876.611289369 Eh
Zero-point correction 0.171568 Eh
Thermal correction to Energy 0.182088 Eh
Thermal correction to Enthalpy 0.183032 Eh
Thermal correction to Gibbs Free Energy 0.135806 Eh
Sum of electronic and zero-point Energies -876.439721 Eh
Sum of electronic and thermal Energies -876.429202 Eh
Sum of electronic and thermal Enthalpies -876.428257 Eh
Sum of electronic and thermal Free Energies -876.475484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9580 1.2231 -0.0007 9.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0881 -73.9717 -73.8596 -0.7822 -0.0028 0.0047

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